(4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C23H22F3N3O2S — CID 19161763

IUPAC(4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/Nc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C23H22F3N3O2S/c1-14-20-18(29-28-16-6-2-5-15(13-16)23(24,25)26)8-3-9-19(20)31-21(14)22(30)27-11-10-17-7-4-12-32-17/h2,4-7,12-13,28H,3,8-11H2,1H3,(H,27,30)/b29-18+
InChIKeyQCMUPZUZMQKLJZ-RDRPBHBLSA-N
MW461.51 g/mol
LogP5.79
Rot. Bonds6

About (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161763) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161763
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name(4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/Nc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C23H22F3N3O2S/c1-14-20-18(29-28-16-6-2-5-15(13-16)23(24,25)26)8-3-9-19(20)31-21(14)22(30)27-11-10-17-7-4-12-32-17/h2,4-7,12-13,28H,3,8-11H2,1H3,(H,27,30)/b29-18+
InChIKeyQCMUPZUZMQKLJZ-RDRPBHBLSA-N
XLogP5.79
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159243
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161091
(4E)-3-methyl-N-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161607
(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155213
methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19161705
(4E)-3-methyl-N-naphthalen-1-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161674
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162432
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160755
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161741
(4E)-3-methyl-N-quinolin-8-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161752
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161023
(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161318

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161763) is (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/Nc1cccc(C(F)(F)F)c1)CCC2.
What is the InChIKey of (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is QCMUPZUZMQKLJZ-RDRPBHBLSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-14-20-18(29-28-16-6-2-5-15(13-16)23(24,25)26)8-3-9-19(20)31-21(14)22(30)27-11-10-17-7-4-12-32-17/h2,4-7,12-13,28H,3,8-11H2,1H3,(H,27,30)/b29-18+.
What are the key properties of (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).